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Ti2V5H2

Alexandria ALEX

Alex-ID: agm007099331 · 空间群: C2/m (#12)

基础信息

化学式
Ti2V5H2
Alex-ID
agm007099331
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
105.47
ų
晶胞参数 a
2.7785
Å
晶胞参数 b
4.1162
Å
晶胞参数 c
9.4954
Å
α 角
102.37
°
β 角
96.00
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
Ti2V5H2
Ti
2.00 · 22.2%
V
5.00 · 55.6%
H
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0827
eV/atom
形成能
-0.1120
eV/atom
校正后总能量
-68.8701
eV
原始总能量
-68.8701
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
10.6990
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_611_spg12

分解产物

Ti V TiH2

计算时间

2025-05-26 20:26:35

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007099331).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm007099331
data_agm007099331
_cell_length_a     2.77847
_cell_length_b     4.11616
_cell_length_c     9.49543
_cell_angle_alpha  102.36939
_cell_angle_beta   96.00204
_cell_angle_gamma  89.99253
_cell_volume       105.46554
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ti1 Ti 0.43551 0.14213 0.28357 1.00000
  Ti2 Ti 0.56449 0.85787 0.71643 1.00000
  V1 V 0.25780 0.43670 0.87604 1.00000
  V2 V 0.74220 0.56330 0.12396 1.00000
  V3 V 0.11107 0.71828 0.43586 1.00000
  V4 V 0.88893 0.28172 0.56414 1.00000
  V5 V 0.00000 0.00000 0.00000 1.00000
  H1 H 0.55525 0.65352 0.30691 1.00000
  H2 H 0.44475 0.34648 0.69309 1.00000
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